3-[3-(chloromethyl)phenyl]-1-methyl-1H-pyrazole

• ChemBase ID: 75911
• Molecular Formular: C11H11ClN2
• Molecular Mass: 206.67144
• Monoisotopic Mass: 206.06107604
• SMILES: ClCc1cccc(c1)c1nn(cc1)C
• Canonical SMILES: ClCc1cccc(c1)c1ccn(n1)C
• InChI: InChI=1S/C11H11ClN2/c1-14-6-5-11(13-14)10-4-2-3-9(7-10)8-12/h2-7H,8H2,1H3
• InChIKey: XEIKNZPKJWESHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(chloromethyl)phenyl]-1-methyl-1H-pyrazole
• IUPAC Traditional name: 3-[3-(chloromethyl)phenyl]-1-methylpyrazole
• Synonyms: 3-[3-(chloromethyl)phenyl]-1-methyl-1H-pyrazole; 3-[3-(Chloromethyl)phenyl]-1-methyl-1H-pyrazole; 3-(1-Methylpyrazol-3-yl)benzyl chloride

Database IDs

• CAS Number: 912569-61-0
• MDL Number: MFCD09702402
• PubChem SID: 162040829
• PubChem CID: 24229632

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0212982
• LogD (pH = 7.4): 3.0214221
• Log P: 3.0214236
• Molar Refractivity: 69.5925 cm^3
• Polarizability: 23.508696 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful

Product Information

• Purity: Tech